2-{[4-(dimethylamino)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 346356
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H19N3O4S2/c1-19(2)11-5-3-10(4-6-11)18-25(22,23)16-14(15(20)21)12-7-8-17-9-13(12)24-16/h3-6,17-18H,7-9H2,1-2H3,(H,20,21)
• InChIKey: VLLBIMDGKGZZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylamino)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(dimethylamino)phenyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[4-(dimethylamino)phenyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.833782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8851459
• LogD (pH = 7.4): -1.3541774
• Log P: -0.8247454
• 摩尔折射率: 97.1824 cm^3
• 极化性: 37.36786 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4